N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide

C11H19NO3S2 — CID 146074749

IUPACN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide
SMILESO=C(NCC1(O)CSCCSC1)C1CCOC1
InChIInChI=1S/C11H19NO3S2/c13-10(9-1-2-15-5-9)12-6-11(14)7-16-3-4-17-8-11/h9,14H,1-8H2,(H,12,13)
InChIKeyHWYJKGHGVBBIEN-UHFFFAOYSA-N
MW277.41 g/mol
LogP0.35
Rot. Bonds3

About N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide

N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide (PubChem CID 146074749) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide
PubChem CID146074749
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide
SMILESO=C(NCC1(O)CSCCSC1)C1CCOC1
InChIInChI=1S/C11H19NO3S2/c13-10(9-1-2-15-5-9)12-6-11(14)7-16-3-4-17-8-11/h9,14H,1-8H2,(H,12,13)
InChIKeyHWYJKGHGVBBIEN-UHFFFAOYSA-N
XLogP0.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]oxolane-3-carboxamide
CID 79039521
(3S)-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]oxolane-3-carboxamide
CID 95325025
methyl 4-hydroxy-4-[(oxolane-3-carbonylamino)methyl]cyclohexane-1-carboxylate
CID 112535165
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 146080047
N-[(2-bromocyclopentyl)methyl]oxolane-3-carboxamide
CID 114313897
N-[[1-(chloromethyl)cyclohexyl]methyl]oxolane-3-carboxamide
CID 103969555
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]oxolane-3-carboxamide
CID 107301644
N-[(4-chlorocyclohexyl)methyl]oxolane-3-carboxamide
CID 106133423
N-[[1-(2-aminoethyl)cyclopropyl]methyl]oxolane-3-carboxamide
CID 114758784
N-(2-amino-2-sulfanylideneethyl)oxolane-3-carboxamide
CID 61276568
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]oxane-3-carboxamide
CID 111115377
N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
CID 126987345

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide?
The IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide (CID 146074749) is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide?
The canonical SMILES for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide is O=C(NCC1(O)CSCCSC1)C1CCOC1.
What is the InChIKey of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide?
The InChIKey is HWYJKGHGVBBIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S2/c13-10(9-1-2-15-5-9)12-6-11(14)7-16-3-4-17-8-11/h9,14H,1-8H2,(H,12,13).
What are the key properties of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide?
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide has a molecular weight of 277.41 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxolane-3-carboxamide is sourced from PubChem (CID 146074749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).